Estimating gas permeability and permselectivity of microporous polymers

摘要: Abstract Experimental and computational investigations have shown that seemingly minor changes in the chemical structure can a profound effect on gas adsorption separation properties of polymeric membrane. However, vast number possible polymer functionalities makes evaluation candidate structures daunting challenge. This study presents first systematic screening for multiple series amorphous porous polymers elucidates several design principles, which will be useful new intrinsically microporous membranes applications. Specifically, an efficient method estimating permeability permselectivity sample by means free volume theory, grand canonical Monte Carlo simulations, solution diffusion model is presented. calculating orders magnitude faster than other techniques involving molecular dynamics simulations to accurately calculate values when compared available experimental values. As example, applied screen four intrinsic microporosity (PIMs) CO2, CH4, N2 CO2/CH4, CO2/N2 permselectivity. Outstandingly, performance these PIMs was not move parallel upper bound each pair. Several with high permeabilities solubilities were identified, highlights fact permeable coefficients are feasible promising route toward achieving industrially applicable materials.